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MMsINC code: MMs00497558

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(C)c1ccc(cc1)C(NC(=O)c1ccc([N+](=O)[O-])cc1)CC(O)=O

InChI:

InChI=1/C17H16N2O6/c1-25-14-8-4-11(5-9-14)15(10-16(20)21)18-17(22)12-2-6-13(7-3-12)19(23)24/h2-9,15H,10H2,1H3,(H,18,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5046 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -4.01728	SlogP: 2.6447	Reactive groups: 0

Topological Properties
Globularity: 0.0599883	Sterimol/B1: 2.09892	Sterimol/B2: 3.29118	Sterimol/B3: 3.77758
Sterimol/B4: 9.22054	Sterimol/L: 16.7443

Surface and Volume Properties
Accessible surface: 575.835	Positive charged surface: 310.208	Negative charged surface: 265.627	Volume: 304.875
Hydrophobic surface: 367.516	Hydrophilic surface: 208.319

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00497559
CHEMBLOCK-ZINC00099591